@MOLECULE 50315098 83 88 1 SMALL USER_CHARGES @ATOM 1 O1 -6.9085 0.9734 3.2589 O.2 1 noname -0.2543 2 C1 -7.0798 0.0045 4.0300 C.2 1 noname 0.1206 3 N1 -8.0122 0.1016 5.0628 N.3 1 noname -0.1244 4 N2 -6.3305 -1.1706 3.8465 N.3 1 noname -0.1233 5 C2 -8.5941 1.2923 5.3778 C.2 1 noname -0.0218 6 C3 -5.2485 -1.1168 3.0285 C.2 1 noname -0.0025 7 C4 -9.7261 1.1497 6.2053 C.2 1 noname 0.0190 8 C5 -8.1569 2.5964 4.9360 C.2 1 noname -0.0182 9 C6 -4.3184 -0.0068 2.9985 C.2 1 noname -0.0216 10 C7 -5.1362 -2.2474 2.1740 C.2 1 noname -0.0216 11 N3 -10.3474 2.3053 6.5790 N.2 1 noname -0.2577 12 C8 -8.8158 3.7697 5.3338 C.2 1 noname -0.0260 13 C9 -3.2635 -0.0245 2.0598 C.2 1 noname -0.0110 14 C10 -4.0728 -2.2569 1.2416 C.2 1 noname -0.0110 15 C11 -9.9341 3.5689 6.2101 C.2 1 noname 0.0251 16 C12 -3.1438 -1.1529 1.1839 C.2 1 noname -0.0178 17 N4 -10.5709 4.6456 6.8073 N.3 1 noname -0.0984 18 C13 -2.0634 -1.1874 0.2503 C.2 1 noname 0.0803 19 C14 -11.6356 5.3903 6.1252 C.3 1 noname 0.0173 20 C15 -10.2037 4.9515 8.1835 C.3 1 noname 0.0173 21 N5 -1.9620 -2.2786 -0.5506 N.2 1 noname -0.2421 22 N6 -1.1066 -0.2225 0.0861 N.2 1 noname -0.2421 23 C16 -12.8927 5.5587 7.0531 C.3 1 noname 0.0112 24 C17 -11.4504 4.7349 9.0978 C.3 1 noname 0.0112 25 C18 -0.9965 -2.4613 -1.4657 C.2 1 noname 0.0972 26 C19 -0.1019 -0.3530 -0.8344 C.2 1 noname 0.0972 27 N7 -12.7709 4.9026 8.3877 N.3 1 noname -0.3037 28 N8 -0.0616 -1.4893 -1.5835 N.2 1 noname -0.2291 29 N9 -0.9906 -3.5964 -2.2202 N.3 1 noname -0.0519 30 N10 0.8485 0.6117 -1.0505 N.3 1 noname -0.0519 31 C20 -13.7484 5.4828 9.3070 C.3 1 noname -0.0132 32 C21 0.2282 -4.3959 -2.2410 C.3 1 noname 0.0380 33 C22 -2.2584 -4.0599 -2.7756 C.3 1 noname 0.0299 34 C23 1.6563 1.1064 0.0662 C.3 1 noname 0.0380 35 C24 1.1422 0.9572 -2.4389 C.3 1 noname 0.0299 36 C25 -0.1031 -5.9130 -2.0635 C.3 1 noname 0.0625 37 C26 1.0923 -4.1688 -3.4928 C.3 1 noname -0.0468 38 C27 -2.5079 -5.5358 -2.3316 C.3 1 noname 0.0600 39 C28 3.1509 1.2919 -0.3561 C.3 1 noname 0.0625 40 C29 1.1305 2.4122 0.6834 C.3 1 noname -0.0468 41 C30 2.6692 0.7500 -2.7025 C.3 1 noname 0.0600 42 O2 -1.4354 -6.0675 -1.4967 O.3 1 noname -0.3783 43 O3 3.4200 0.4184 -1.4888 O.3 1 noname -0.3783 44 H1 -8.2737 -0.7140 5.5981 H 1 noname 0.1385 45 H2 -6.5668 -2.0432 4.2970 H 1 noname 0.1385 46 H3 -10.1056 0.1851 6.5424 H 1 noname 0.0857 47 H4 -7.2954 2.6992 4.2761 H 1 noname 0.0641 48 H5 -4.4119 0.8388 3.6798 H 1 noname 0.0639 49 H6 -5.8403 -3.0774 2.2316 H 1 noname 0.0639 50 H7 -8.4877 4.7513 4.9920 H 1 noname 0.0656 51 H8 -2.5621 0.8085 2.0128 H 1 noname 0.0630 52 H9 -3.9699 -3.1102 0.5713 H 1 noname 0.0630 53 H10 -11.2211 6.3826 5.9474 H 1 noname 0.0448 54 H11 -11.9283 4.7631 5.2832 H 1 noname 0.0448 55 H12 -9.4501 4.2137 8.4590 H 1 noname 0.0448 56 H13 -9.9568 6.0131 8.1943 H 1 noname 0.0448 57 H14 -12.9772 6.6224 7.2754 H 1 noname 0.0443 58 H15 -13.7151 5.0372 6.5634 H 1 noname 0.0443 59 H16 -11.4262 3.6910 9.4104 H 1 noname 0.0443 60 H17 -11.4266 5.5282 9.8449 H 1 noname 0.0443 61 H18 -13.4356 5.2972 10.3346 H 1 noname 0.0394 62 H19 -13.8149 6.5573 9.1360 H 1 noname 0.0394 63 H20 -14.7235 5.0267 9.1360 H 1 noname 0.0394 64 H21 0.7822 -3.9998 -1.3900 H 1 noname 0.0493 65 H22 -3.0258 -3.4367 -2.3163 H 1 noname 0.0459 66 H23 -2.1256 -4.0524 -3.8574 H 1 noname 0.0459 67 H24 1.5280 0.3118 0.8013 H 1 noname 0.0493 68 H25 0.5944 0.2354 -3.0448 H 1 noname 0.0459 69 H26 0.9256 2.0215 -2.5304 H 1 noname 0.0459 70 H27 -0.1560 -6.3625 -3.0551 H 1 noname 0.0582 71 H28 0.5787 -6.3196 -1.3165 H 1 noname 0.0582 72 H29 1.3827 -5.1315 -3.9135 H 1 noname 0.0247 73 H30 0.5210 -3.6069 -4.2317 H 1 noname 0.0247 74 H31 1.9858 -3.6069 -3.2205 H 1 noname 0.0247 75 H32 -3.3872 -5.5360 -1.6875 H 1 noname 0.0580 76 H33 -2.4909 -6.1517 -3.2308 H 1 noname 0.0580 77 H34 3.2755 2.3084 -0.7295 H 1 noname 0.0582 78 H35 3.7816 0.9283 0.4551 H 1 noname 0.0582 79 H36 1.1603 2.3382 1.7704 H 1 noname 0.0247 80 H37 1.7547 3.2447 0.3587 H 1 noname 0.0247 81 H38 0.1036 2.5799 0.3587 H 1 noname 0.0247 82 H39 2.7702 -0.1279 -3.3407 H 1 noname 0.0580 83 H40 3.0737 1.7088 -3.0266 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 32 29 1 36 29 33 1 37 34 30 1 38 30 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 36 42 1 46 38 42 1 47 39 43 1 48 41 43 1 49 3 44 1 50 4 45 1 51 7 46 1 52 8 47 1 53 9 48 1 54 10 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 19 53 1 59 19 54 1 60 20 55 1 61 20 56 1 62 23 57 1 63 23 58 1 64 24 59 1 65 24 60 1 66 31 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 37 72 1 78 37 73 1 79 37 74 1 80 38 75 1 81 38 76 1 82 39 77 1 83 39 78 1 84 40 79 1 85 40 80 1 86 40 81 1 87 41 82 1 88 41 83 1 @SUBSTRUCTURE 1 noname 1